CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21695_t1 (7345)

Formula C₆H₈N₄O₂

MW 168.15

InChIKey BLNVGTGPKHCQME-AXOSNDEHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.96

logP -0.8945

PSA 90.64

MR 42.2841

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.87648

PM7_Total_Energy_ev -2179.85643

PM7_Electronic_Energy_ev -11081.21347

PM7_Dipole_Debye 7.28105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.257

PM7_LUMO_Energy_ev -0.399

PM7_COSMO_Area_square_ang 188.84

PM7_COSMO_Volue_cubic_ang 185.2

PM7_Electron_Affinity_ev 0.399

PM7_Ionization_Energy_ev 10.257

PM7_Energy_Gap_ev 9.858

PM7_Global_Hardness_ev 4.929

PM7_Global_Softness_ev 0.2028809089064719

PM7_Chemical_Potential_ev -5.328

PM7_Electronigativity_ev 5.328

PM7_Back_Donation_Energy_ev -1.23225

PM7_Electrophilicity_ev 2.8796494217894097

OPENEYE_Name 6-(cyclopropylamino)-1~{H}-1,3,5-triazine-2,4-dione

SMILES c1(nc(=O)[nH]c(=O)[nH]1)NC2CC2

Canonical_SMILES O=c1nc(NC2CC2)[nH]c(=O)[nH]1

InChI 1/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)/f/h7-8,10H

InChI_3D 1S/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)

AuxInfo 1/1/N:4,5,6,1,2,3,10,7,8,9,11,12/E:(1,2)(5,6)(8,9)(11,12)/F:4,5,6,1,3,2,10,8,7,9,12,11/E:(1,2)/rA:20nCCCCCCNNNNOOHHHHHHHH/rB:;;;s4;s4s5;d1s2;s1s3;s2s3;s1s6;d2;d3;s4;s4;s5;s5;s6;s8;s9;s10;/rC:;.8675,-1.5027,0;1.735,0,0;-2.3789,.76,0;-2.7184,-.1806,0;-1.732,-.0051,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.8126,1.0087,0;-2.0587,1.1441,0;-2.7175,-.6806,0;-3.211,-.0948,0;-1.56,-.4746,0;.8675,1.0077,0;2.1676,-1.2558,0;-.869,.9974,0;

Duplicates ChEBI21695_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21695_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21695_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21695_t1.sdf

Formula	C₆H₈N₄O₂
MW	168.15
InChIKey	BLNVGTGPKHCQME-AXOSNDEHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.96
logP	-0.8945
PSA	90.64
MR	42.2841
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.87648
PM7_Total_Energy_ev	-2179.85643
PM7_Electronic_Energy_ev	-11081.21347
PM7_Dipole_Debye	7.28105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.257
PM7_LUMO_Energy_ev	-0.399
PM7_COSMO_Area_square_ang	188.84
PM7_COSMO_Volue_cubic_ang	185.2
PM7_Electron_Affinity_ev	0.399
PM7_Ionization_Energy_ev	10.257
PM7_Energy_Gap_ev	9.858
PM7_Global_Hardness_ev	4.929
PM7_Global_Softness_ev	0.2028809089064719
PM7_Chemical_Potential_ev	-5.328
PM7_Electronigativity_ev	5.328
PM7_Back_Donation_Energy_ev	-1.23225
PM7_Electrophilicity_ev	2.8796494217894097
OPENEYE_Name	6-(cyclopropylamino)-1~{H}-1,3,5-triazine-2,4-dione
SMILES	c1(nc(=O)[nH]c(=O)[nH]1)NC2CC2
Canonical_SMILES	O=c1nc(NC2CC2)[nH]c(=O)[nH]1
InChI	1/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)/f/h7-8,10H
InChI_3D	1S/C6H8N4O2/c11-5-8-4(7-3-1-2-3)9-6(12)10-5/h3H,1-2H2,(H3,7,8,9,10,11,12)
AuxInfo	1/1/N:4,5,6,1,2,3,10,7,8,9,11,12/E:(1,2)(5,6)(8,9)(11,12)/F:4,5,6,1,3,2,10,8,7,9,12,11/E:(1,2)/rA:20nCCCCCCNNNNOOHHHHHHHH/rB:;;;s4;s4s5;d1s2;s1s3;s2s3;s1s6;d2;d3;s4;s4;s5;s5;s6;s8;s9;s10;/rC:;.8675,-1.5027,0;1.735,0,0;-2.3789,.76,0;-2.7184,-.1806,0;-1.732,-.0051,0;0,-1.0052,0;.8675,.5077,0;1.735,-1.0052,0;-.8675,.4974,0;.8675,-2.5027,0;2.6025,.4974,0;-2.8126,1.0087,0;-2.0587,1.1441,0;-2.7175,-.6806,0;-3.211,-.0948,0;-1.56,-.4746,0;.8675,1.0077,0;2.1676,-1.2558,0;-.869,.9974,0;
Duplicates	ChEBI21695_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21695_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21695_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021500-0000021749/ChEBI21695_t1.sdf